[Cdk-commits] CVS: cdk/src/org/openscience/cdk/geometry/alignment KabschAlignment.java,1.6,1.7

[Rajarshi G. <raj...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/geometry/alignment
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv14391/src/org/openscience/cdk/geometry/alignment

Modified Files:
	KabschAlignment.java 
Log Message:
Some minor changes to remove unecessary variable and convert unrolled loops to rolled form

Index: KabschAlignment.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/geometry/alignment/KabschAlignment.java,v
retrieving revision 1.6
retrieving revision 1.7
diff -u -r1.6 -r1.7
--- KabschAlignment.java	31 Mar 2005 04:55:20 -0000	1.6
+++ KabschAlignment.java	31 Mar 2005 05:20:36 -0000	1.7
@@ -310,32 +310,21 @@
 
         // make sure that the a3 = a1 x a2
         double[] tmpa = new double[3];
-        tmpa[0] = (a[1][0]*a[2][1]) - (a[1][1]*a[2][0]);
-        tmpa[1] = (a[0][1]*a[2][0]) - (a[0][0]*a[2][1]);
-        tmpa[2] = (a[0][0]*a[1][1]) - (a[0][1]*a[1][0]);
-        a[0][2] = tmpa[0];
-        a[1][2] = tmpa[1];
-        a[2][2] = tmpa[2];
+        a[0][2] = (a[1][0]*a[2][1]) - (a[1][1]*a[2][0]);
+        a[1][2] = (a[0][1]*a[2][0]) - (a[0][0]*a[2][1]);
+        a[2][2] = (a[0][0]*a[1][1]) - (a[0][1]*a[1][0]);
 
         // lets work out the b vectors
         double[][] b = new double[3][3];
 
-        for(int i = 0; i < 3; i++){
-            b[0][i] = (R[0][0] * a[0][i]+R[0][1] * a[1][i]+R[0][2] * a[2][i]) / Math.sqrt(mu[i]);
-            b[1][i] = (R[1][0] * a[0][i]+R[1][1] * a[1][i]+R[1][2] * a[2][i]) / Math.sqrt(mu[i]);
-            b[2][i] = (R[2][0] * a[0][i]+R[2][1] * a[1][i]+R[2][2] * a[2][i]) / Math.sqrt(mu[i]);
-        }
-
-        /*
         for (int i = 0; i < 3; i++) {
             for (int j = 0; j < 3; j++) {
                 for (int k = 0; k < 3; k++) {
-                    b[i][j] += R[i][k] * a[j][k];
+                    b[i][j] += R[i][k] * a[k][j];
                 }
-                b[i][j] = b[i][j] / Math.sqrt(mu[i]);
+                b[i][j] = b[i][j] / Math.sqrt(mu[j]);
             }
         }
-        */
         
         // normalize and set b3 = b1 x b2
         double norm1 = 0.;